USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 470 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 23 GLN : amide:sc= -0.156 K(o=-0.16,f=-2.1!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 120:sc= -0.145 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.047 X(o=-0.047,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.236 USER MOD Single : A 17 SER OG : rot -58:sc= 0.00283 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.0653 K(o=-0.065,f=-1.9!) USER MOD Single : A 28 HIS : no HE2:sc= -5.67! C(o=-5.7!,f=-6!) USER MOD Single : A 36 THR OG1 : rot 127:sc= 0.0472 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 159:sc= -0.121 (180deg=-0.682) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -0.98 K(o=-0.98,f=-5.1!) USER MOD Single : A 47 THR OG1 : rot 167:sc= 0.696 USER MOD Single : A 52 GLN : amide:sc= -0.785 X(o=-0.78,f=-0.48) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -2.1! C(o=-2.1!,f=-2.8!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.631 -18.400 -5.691 1.00 0.00 N ATOM 2 CA GLY A 1 19.634 -19.821 -5.987 1.00 0.00 C ATOM 3 C GLY A 1 19.582 -20.674 -4.736 1.00 0.00 C ATOM 4 O GLY A 1 20.400 -21.576 -4.557 1.00 0.00 O ATOM 0 H1 GLY A 1 19.668 -17.860 -6.579 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.763 -18.155 -5.173 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.460 -18.165 -5.109 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.780 -20.059 -6.621 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.531 -20.069 -6.555 1.00 0.00 H new ATOM 8 N SER A 2 18.618 -20.388 -3.866 1.00 0.00 N ATOM 9 CA SER A 2 18.465 -21.133 -2.622 1.00 0.00 C ATOM 10 C SER A 2 16.992 -21.388 -2.319 1.00 0.00 C ATOM 11 O SER A 2 16.107 -20.829 -2.967 1.00 0.00 O ATOM 12 CB SER A 2 19.111 -20.370 -1.464 1.00 0.00 C ATOM 13 OG SER A 2 18.296 -19.287 -1.049 1.00 0.00 O ATOM 0 H SER A 2 17.931 -19.646 -4.000 1.00 0.00 H new ATOM 0 HA SER A 2 18.965 -22.094 -2.739 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.276 -21.047 -0.626 1.00 0.00 H new ATOM 0 HB3 SER A 2 20.088 -19.997 -1.770 1.00 0.00 H new ATOM 0 HG SER A 2 18.730 -18.817 -0.307 1.00 0.00 H new ATOM 19 N SER A 3 16.736 -22.237 -1.328 1.00 0.00 N ATOM 20 CA SER A 3 15.371 -22.570 -0.940 1.00 0.00 C ATOM 21 C SER A 3 15.106 -22.176 0.510 1.00 0.00 C ATOM 22 O SER A 3 15.619 -22.800 1.438 1.00 0.00 O ATOM 23 CB SER A 3 15.116 -24.067 -1.128 1.00 0.00 C ATOM 24 OG SER A 3 15.127 -24.417 -2.501 1.00 0.00 O ATOM 0 H SER A 3 17.457 -22.706 -0.780 1.00 0.00 H new ATOM 0 HA SER A 3 14.691 -22.009 -1.581 1.00 0.00 H new ATOM 0 HB2 SER A 3 15.878 -24.638 -0.598 1.00 0.00 H new ATOM 0 HB3 SER A 3 14.154 -24.333 -0.689 1.00 0.00 H new ATOM 0 HG SER A 3 14.964 -25.379 -2.595 1.00 0.00 H new ATOM 30 N GLY A 4 14.302 -21.134 0.696 1.00 0.00 N ATOM 31 CA GLY A 4 13.983 -20.673 2.035 1.00 0.00 C ATOM 32 C GLY A 4 12.763 -19.774 2.063 1.00 0.00 C ATOM 33 O GLY A 4 11.650 -20.234 2.316 1.00 0.00 O ATOM 0 H GLY A 4 13.866 -20.601 -0.056 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.811 -21.534 2.681 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.838 -20.134 2.443 1.00 0.00 H new ATOM 37 N SER A 5 12.972 -18.487 1.805 1.00 0.00 N ATOM 38 CA SER A 5 11.881 -17.520 1.807 1.00 0.00 C ATOM 39 C SER A 5 11.651 -16.957 0.408 1.00 0.00 C ATOM 40 O SER A 5 12.566 -16.913 -0.414 1.00 0.00 O ATOM 41 CB SER A 5 12.183 -16.381 2.783 1.00 0.00 C ATOM 42 OG SER A 5 11.028 -15.597 3.025 1.00 0.00 O ATOM 0 H SER A 5 13.887 -18.090 1.592 1.00 0.00 H new ATOM 0 HA SER A 5 10.974 -18.033 2.127 1.00 0.00 H new ATOM 0 HB2 SER A 5 12.551 -16.792 3.723 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.975 -15.751 2.378 1.00 0.00 H new ATOM 0 HG SER A 5 10.810 -15.622 3.980 1.00 0.00 H new ATOM 48 N SER A 6 10.420 -16.528 0.144 1.00 0.00 N ATOM 49 CA SER A 6 10.067 -15.972 -1.156 1.00 0.00 C ATOM 50 C SER A 6 9.859 -14.464 -1.064 1.00 0.00 C ATOM 51 O SER A 6 10.576 -13.687 -1.693 1.00 0.00 O ATOM 52 CB SER A 6 8.800 -16.641 -1.693 1.00 0.00 C ATOM 53 OG SER A 6 8.904 -18.053 -1.633 1.00 0.00 O ATOM 0 H SER A 6 9.651 -16.555 0.814 1.00 0.00 H new ATOM 0 HA SER A 6 10.891 -16.166 -1.842 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.938 -16.312 -1.113 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.629 -16.329 -2.723 1.00 0.00 H new ATOM 0 HG SER A 6 8.081 -18.457 -1.980 1.00 0.00 H new ATOM 59 N GLY A 7 8.871 -14.056 -0.274 1.00 0.00 N ATOM 60 CA GLY A 7 8.585 -12.643 -0.112 1.00 0.00 C ATOM 61 C GLY A 7 7.784 -12.077 -1.269 1.00 0.00 C ATOM 62 O GLY A 7 7.564 -12.757 -2.272 1.00 0.00 O ATOM 0 H GLY A 7 8.263 -14.680 0.257 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.034 -12.491 0.816 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.522 -12.094 -0.020 1.00 0.00 H new ATOM 66 N CYS A 8 7.345 -10.831 -1.129 1.00 0.00 N ATOM 67 CA CYS A 8 6.562 -10.174 -2.169 1.00 0.00 C ATOM 68 C CYS A 8 7.269 -10.261 -3.518 1.00 0.00 C ATOM 69 O CYS A 8 8.345 -10.848 -3.631 1.00 0.00 O ATOM 70 CB CYS A 8 6.316 -8.709 -1.803 1.00 0.00 C ATOM 71 SG CYS A 8 7.772 -7.635 -2.016 1.00 0.00 S ATOM 0 H CYS A 8 7.518 -10.255 -0.305 1.00 0.00 H new ATOM 0 HA CYS A 8 5.604 -10.688 -2.247 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.501 -8.324 -2.416 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.987 -8.655 -0.765 1.00 0.00 H new ATOM 76 N VAL A 9 6.656 -9.672 -4.540 1.00 0.00 N ATOM 77 CA VAL A 9 7.226 -9.681 -5.882 1.00 0.00 C ATOM 78 C VAL A 9 7.857 -8.334 -6.220 1.00 0.00 C ATOM 79 O VAL A 9 8.611 -8.214 -7.186 1.00 0.00 O ATOM 80 CB VAL A 9 6.161 -10.017 -6.942 1.00 0.00 C ATOM 81 CG1 VAL A 9 5.623 -11.424 -6.731 1.00 0.00 C ATOM 82 CG2 VAL A 9 5.034 -8.995 -6.908 1.00 0.00 C ATOM 0 H VAL A 9 5.764 -9.182 -4.464 1.00 0.00 H new ATOM 0 HA VAL A 9 7.996 -10.453 -5.894 1.00 0.00 H new ATOM 0 HB VAL A 9 6.627 -9.976 -7.926 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.872 -11.644 -7.489 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.440 -12.142 -6.811 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.172 -11.496 -5.741 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.290 -9.248 -7.664 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.567 -9.001 -5.923 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.436 -8.003 -7.113 1.00 0.00 H new ATOM 92 N LYS A 10 7.543 -7.322 -5.418 1.00 0.00 N ATOM 93 CA LYS A 10 8.080 -5.983 -5.630 1.00 0.00 C ATOM 94 C LYS A 10 9.512 -5.883 -5.115 1.00 0.00 C ATOM 95 O LYS A 10 10.465 -5.889 -5.896 1.00 0.00 O ATOM 96 CB LYS A 10 7.201 -4.943 -4.930 1.00 0.00 C ATOM 97 CG LYS A 10 7.750 -3.529 -5.013 1.00 0.00 C ATOM 98 CD LYS A 10 7.582 -2.946 -6.406 1.00 0.00 C ATOM 99 CE LYS A 10 7.862 -1.451 -6.422 1.00 0.00 C ATOM 100 NZ LYS A 10 8.233 -0.971 -7.781 1.00 0.00 N ATOM 0 H LYS A 10 6.919 -7.404 -4.615 1.00 0.00 H new ATOM 0 HA LYS A 10 8.084 -5.785 -6.702 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.205 -4.964 -5.373 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.090 -5.220 -3.882 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.238 -2.896 -4.289 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.806 -3.531 -4.744 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.257 -3.451 -7.097 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.568 -3.131 -6.759 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.980 -0.913 -6.075 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.668 -1.225 -5.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.416 0.052 -7.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.089 -1.466 -8.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.453 -1.163 -8.442 1.00 0.00 H new ATOM 114 N CYS A 11 9.658 -5.794 -3.798 1.00 0.00 N ATOM 115 CA CYS A 11 10.974 -5.694 -3.178 1.00 0.00 C ATOM 116 C CYS A 11 11.571 -7.078 -2.945 1.00 0.00 C ATOM 117 O CYS A 11 12.746 -7.209 -2.605 1.00 0.00 O ATOM 118 CB CYS A 11 10.880 -4.937 -1.852 1.00 0.00 C ATOM 119 SG CYS A 11 10.010 -5.847 -0.536 1.00 0.00 S ATOM 0 H CYS A 11 8.880 -5.789 -3.138 1.00 0.00 H new ATOM 0 HA CYS A 11 11.627 -5.145 -3.856 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.887 -4.699 -1.510 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.369 -3.989 -2.022 1.00 0.00 H new ATOM 124 N ASN A 12 10.753 -8.109 -3.130 1.00 0.00 N ATOM 125 CA ASN A 12 11.200 -9.484 -2.940 1.00 0.00 C ATOM 126 C ASN A 12 11.633 -9.720 -1.496 1.00 0.00 C ATOM 127 O ASN A 12 12.739 -10.195 -1.237 1.00 0.00 O ATOM 128 CB ASN A 12 12.357 -9.803 -3.889 1.00 0.00 C ATOM 129 CG ASN A 12 11.935 -9.769 -5.346 1.00 0.00 C ATOM 130 OD1 ASN A 12 12.489 -9.016 -6.147 1.00 0.00 O ATOM 131 ND2 ASN A 12 10.949 -10.587 -5.695 1.00 0.00 N ATOM 0 H ASN A 12 9.777 -8.018 -3.411 1.00 0.00 H new ATOM 0 HA ASN A 12 10.363 -10.146 -3.163 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.162 -9.086 -3.730 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.757 -10.789 -3.652 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.622 -10.608 -6.661 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.519 -11.194 -4.997 1.00 0.00 H new ATOM 138 N LYS A 13 10.753 -9.386 -0.558 1.00 0.00 N ATOM 139 CA LYS A 13 11.042 -9.563 0.860 1.00 0.00 C ATOM 140 C LYS A 13 9.958 -10.396 1.537 1.00 0.00 C ATOM 141 O LYS A 13 8.776 -10.270 1.218 1.00 0.00 O ATOM 142 CB LYS A 13 11.159 -8.202 1.551 1.00 0.00 C ATOM 143 CG LYS A 13 12.376 -7.403 1.117 1.00 0.00 C ATOM 144 CD LYS A 13 13.603 -7.766 1.936 1.00 0.00 C ATOM 145 CE LYS A 13 14.883 -7.300 1.259 1.00 0.00 C ATOM 146 NZ LYS A 13 16.093 -7.672 2.044 1.00 0.00 N ATOM 0 H LYS A 13 9.833 -8.991 -0.755 1.00 0.00 H new ATOM 0 HA LYS A 13 11.991 -10.092 0.948 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.260 -7.621 1.345 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.200 -8.354 2.630 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.575 -7.586 0.061 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.169 -6.338 1.222 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.528 -7.314 2.925 1.00 0.00 H new ATOM 0 HD3 LYS A 13 13.639 -8.846 2.081 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.947 -7.738 0.263 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.852 -6.218 1.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 16.944 -7.337 1.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.044 -7.233 2.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.136 -8.706 2.146 1.00 0.00 H new ATOM 160 N ALA A 14 10.369 -11.246 2.472 1.00 0.00 N ATOM 161 CA ALA A 14 9.432 -12.097 3.195 1.00 0.00 C ATOM 162 C ALA A 14 8.220 -11.302 3.668 1.00 0.00 C ATOM 163 O ALA A 14 8.347 -10.155 4.098 1.00 0.00 O ATOM 164 CB ALA A 14 10.125 -12.759 4.377 1.00 0.00 C ATOM 0 H ALA A 14 11.344 -11.364 2.747 1.00 0.00 H new ATOM 0 HA ALA A 14 9.082 -12.871 2.512 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.414 -13.392 4.908 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.955 -13.368 4.018 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.504 -11.992 5.053 1.00 0.00 H new ATOM 170 N ILE A 15 7.045 -11.918 3.584 1.00 0.00 N ATOM 171 CA ILE A 15 5.811 -11.266 4.004 1.00 0.00 C ATOM 172 C ILE A 15 5.460 -11.627 5.443 1.00 0.00 C ATOM 173 O ILE A 15 5.472 -12.799 5.822 1.00 0.00 O ATOM 174 CB ILE A 15 4.633 -11.650 3.089 1.00 0.00 C ATOM 175 CG1 ILE A 15 4.861 -11.113 1.674 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.325 -11.119 3.658 1.00 0.00 C ATOM 177 CD1 ILE A 15 3.888 -11.662 0.655 1.00 0.00 C ATOM 0 H ILE A 15 6.922 -12.866 3.229 1.00 0.00 H new ATOM 0 HA ILE A 15 5.982 -10.192 3.933 1.00 0.00 H new ATOM 0 HB ILE A 15 4.571 -12.737 3.039 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.783 -10.026 1.690 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.877 -11.355 1.362 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.502 -11.398 3.000 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.159 -11.545 4.648 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.376 -10.033 3.734 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.109 -11.238 -0.325 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.982 -12.747 0.610 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.871 -11.397 0.944 1.00 0.00 H new ATOM 189 N THR A 16 5.147 -10.613 6.243 1.00 0.00 N ATOM 190 CA THR A 16 4.792 -10.822 7.640 1.00 0.00 C ATOM 191 C THR A 16 3.509 -11.636 7.766 1.00 0.00 C ATOM 192 O THR A 16 2.867 -11.958 6.766 1.00 0.00 O ATOM 193 CB THR A 16 4.612 -9.484 8.381 1.00 0.00 C ATOM 194 OG1 THR A 16 4.403 -9.721 9.778 1.00 0.00 O ATOM 195 CG2 THR A 16 3.436 -8.705 7.812 1.00 0.00 C ATOM 0 H THR A 16 5.132 -9.637 5.946 1.00 0.00 H new ATOM 0 HA THR A 16 5.615 -11.373 8.095 1.00 0.00 H new ATOM 0 HB THR A 16 5.518 -8.894 8.245 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.291 -8.865 10.242 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.328 -7.764 8.351 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.612 -8.500 6.756 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.524 -9.292 7.921 1.00 0.00 H new ATOM 203 N SER A 17 3.141 -11.966 9.000 1.00 0.00 N ATOM 204 CA SER A 17 1.935 -12.745 9.256 1.00 0.00 C ATOM 205 C SER A 17 0.697 -11.854 9.231 1.00 0.00 C ATOM 206 O SER A 17 -0.214 -12.016 10.042 1.00 0.00 O ATOM 207 CB SER A 17 2.040 -13.456 10.606 1.00 0.00 C ATOM 208 OG SER A 17 1.182 -14.583 10.656 1.00 0.00 O ATOM 0 H SER A 17 3.661 -11.706 9.838 1.00 0.00 H new ATOM 0 HA SER A 17 1.839 -13.491 8.467 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.070 -13.771 10.776 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.782 -12.763 11.407 1.00 0.00 H new ATOM 0 HG SER A 17 0.259 -14.299 10.491 1.00 0.00 H new ATOM 214 N GLY A 18 0.672 -10.912 8.293 1.00 0.00 N ATOM 215 CA GLY A 18 -0.458 -10.009 8.180 1.00 0.00 C ATOM 216 C GLY A 18 -0.310 -9.037 7.026 1.00 0.00 C ATOM 217 O GLY A 18 -0.593 -7.848 7.167 1.00 0.00 O ATOM 0 H GLY A 18 1.414 -10.758 7.610 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.371 -10.589 8.047 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.567 -9.451 9.110 1.00 0.00 H new ATOM 221 N GLY A 19 0.138 -9.543 5.881 1.00 0.00 N ATOM 222 CA GLY A 19 0.318 -8.697 4.716 1.00 0.00 C ATOM 223 C GLY A 19 -0.922 -8.637 3.846 1.00 0.00 C ATOM 224 O GLY A 19 -2.042 -8.580 4.354 1.00 0.00 O ATOM 0 H GLY A 19 0.379 -10.524 5.740 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.580 -7.690 5.039 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.155 -9.070 4.125 1.00 0.00 H new ATOM 228 N ILE A 20 -0.722 -8.648 2.533 1.00 0.00 N ATOM 229 CA ILE A 20 -1.834 -8.595 1.591 1.00 0.00 C ATOM 230 C ILE A 20 -1.510 -9.364 0.314 1.00 0.00 C ATOM 231 O ILE A 20 -0.368 -9.374 -0.146 1.00 0.00 O ATOM 232 CB ILE A 20 -2.191 -7.142 1.225 1.00 0.00 C ATOM 233 CG1 ILE A 20 -0.996 -6.450 0.567 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.637 -6.378 2.463 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.388 -5.345 -0.389 1.00 0.00 C ATOM 0 H ILE A 20 0.199 -8.693 2.097 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.689 -9.058 2.084 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.016 -7.155 0.513 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.353 -6.036 1.344 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.407 -7.193 0.029 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.886 -5.353 2.188 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.514 -6.862 2.893 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.831 -6.371 3.197 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.490 -4.899 -0.818 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.006 -5.757 -1.187 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.951 -4.582 0.148 1.00 0.00 H new ATOM 247 N THR A 21 -2.525 -10.007 -0.255 1.00 0.00 N ATOM 248 CA THR A 21 -2.350 -10.778 -1.479 1.00 0.00 C ATOM 249 C THR A 21 -3.135 -10.165 -2.633 1.00 0.00 C ATOM 250 O THR A 21 -4.346 -9.966 -2.536 1.00 0.00 O ATOM 251 CB THR A 21 -2.796 -12.241 -1.290 1.00 0.00 C ATOM 252 OG1 THR A 21 -2.112 -12.821 -0.174 1.00 0.00 O ATOM 253 CG2 THR A 21 -2.517 -13.058 -2.543 1.00 0.00 C ATOM 0 H THR A 21 -3.476 -10.009 0.112 1.00 0.00 H new ATOM 0 HA THR A 21 -1.286 -10.757 -1.716 1.00 0.00 H new ATOM 0 HB THR A 21 -3.870 -12.249 -1.102 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.402 -13.750 -0.059 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.840 -14.087 -2.386 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.062 -12.631 -3.385 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.448 -13.042 -2.757 1.00 0.00 H new ATOM 261 N TYR A 22 -2.438 -9.867 -3.724 1.00 0.00 N ATOM 262 CA TYR A 22 -3.070 -9.274 -4.897 1.00 0.00 C ATOM 263 C TYR A 22 -2.970 -10.207 -6.100 1.00 0.00 C ATOM 264 O TYR A 22 -1.904 -10.746 -6.394 1.00 0.00 O ATOM 265 CB TYR A 22 -2.422 -7.929 -5.226 1.00 0.00 C ATOM 266 CG TYR A 22 -2.828 -7.374 -6.573 1.00 0.00 C ATOM 267 CD1 TYR A 22 -4.082 -6.806 -6.762 1.00 0.00 C ATOM 268 CD2 TYR A 22 -1.958 -7.419 -7.655 1.00 0.00 C ATOM 269 CE1 TYR A 22 -4.458 -6.299 -7.991 1.00 0.00 C ATOM 270 CE2 TYR A 22 -2.325 -6.912 -8.887 1.00 0.00 C ATOM 271 CZ TYR A 22 -3.576 -6.354 -9.050 1.00 0.00 C ATOM 272 OH TYR A 22 -3.946 -5.850 -10.276 1.00 0.00 O ATOM 0 H TYR A 22 -1.435 -10.026 -3.821 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.124 -9.116 -4.669 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.686 -7.209 -4.451 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.338 -8.042 -5.201 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.774 -6.760 -5.934 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.979 -7.857 -7.531 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.437 -5.862 -8.122 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.636 -6.952 -9.718 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.210 -5.966 -10.913 1.00 0.00 H new ATOM 282 N GLN A 23 -4.090 -10.392 -6.792 1.00 0.00 N ATOM 283 CA GLN A 23 -4.130 -11.259 -7.963 1.00 0.00 C ATOM 284 C GLN A 23 -3.439 -12.589 -7.679 1.00 0.00 C ATOM 285 O GLN A 23 -2.663 -13.084 -8.496 1.00 0.00 O ATOM 286 CB GLN A 23 -3.466 -10.571 -9.156 1.00 0.00 C ATOM 287 CG GLN A 23 -4.381 -9.600 -9.885 1.00 0.00 C ATOM 288 CD GLN A 23 -4.021 -9.446 -11.350 1.00 0.00 C ATOM 289 OE1 GLN A 23 -3.129 -10.127 -11.856 1.00 0.00 O ATOM 290 NE2 GLN A 23 -4.716 -8.549 -12.039 1.00 0.00 N ATOM 0 H GLN A 23 -4.981 -9.953 -6.562 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.175 -11.457 -8.202 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.583 -10.035 -8.810 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.123 -11.331 -9.858 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.411 -9.946 -9.803 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.332 -8.626 -9.398 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.447 -8.007 -11.578 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -4.519 -8.402 -13.029 1.00 0.00 H new ATOM 299 N ASP A 24 -3.726 -13.163 -6.515 1.00 0.00 N ATOM 300 CA ASP A 24 -3.133 -14.436 -6.124 1.00 0.00 C ATOM 301 C ASP A 24 -1.612 -14.335 -6.076 1.00 0.00 C ATOM 302 O ASP A 24 -0.907 -15.293 -6.390 1.00 0.00 O ATOM 303 CB ASP A 24 -3.553 -15.539 -7.096 1.00 0.00 C ATOM 304 CG ASP A 24 -4.903 -16.135 -6.748 1.00 0.00 C ATOM 305 OD1 ASP A 24 -5.926 -15.604 -7.228 1.00 0.00 O ATOM 306 OD2 ASP A 24 -4.937 -17.131 -5.995 1.00 0.00 O ATOM 0 H ASP A 24 -4.366 -12.766 -5.826 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.494 -14.685 -5.126 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.588 -15.134 -8.107 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.800 -16.327 -7.094 1.00 0.00 H new ATOM 311 N GLN A 25 -1.113 -13.168 -5.681 1.00 0.00 N ATOM 312 CA GLN A 25 0.325 -12.942 -5.594 1.00 0.00 C ATOM 313 C GLN A 25 0.682 -12.194 -4.314 1.00 0.00 C ATOM 314 O GLN A 25 -0.066 -11.342 -3.834 1.00 0.00 O ATOM 315 CB GLN A 25 0.813 -12.154 -6.811 1.00 0.00 C ATOM 316 CG GLN A 25 1.138 -13.029 -8.011 1.00 0.00 C ATOM 317 CD GLN A 25 1.107 -12.262 -9.319 1.00 0.00 C ATOM 318 OE1 GLN A 25 0.779 -11.075 -9.347 1.00 0.00 O ATOM 319 NE2 GLN A 25 1.448 -12.937 -10.410 1.00 0.00 N ATOM 0 H GLN A 25 -1.683 -12.365 -5.416 1.00 0.00 H new ATOM 0 HA GLN A 25 0.819 -13.913 -5.576 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.049 -11.431 -7.095 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.702 -11.587 -6.534 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.125 -13.471 -7.877 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.425 -13.852 -8.060 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.713 -13.919 -10.340 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.445 -12.473 -11.318 1.00 0.00 H new ATOM 328 N PRO A 26 1.852 -12.520 -3.745 1.00 0.00 N ATOM 329 CA PRO A 26 2.335 -11.890 -2.512 1.00 0.00 C ATOM 330 C PRO A 26 2.730 -10.433 -2.722 1.00 0.00 C ATOM 331 O PRO A 26 3.650 -10.133 -3.483 1.00 0.00 O ATOM 332 CB PRO A 26 3.561 -12.729 -2.143 1.00 0.00 C ATOM 333 CG PRO A 26 4.030 -13.304 -3.435 1.00 0.00 C ATOM 334 CD PRO A 26 2.794 -13.526 -4.262 1.00 0.00 C ATOM 0 HA PRO A 26 1.568 -11.867 -1.738 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.334 -12.117 -1.678 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.304 -13.513 -1.431 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.719 -12.625 -3.937 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.565 -14.240 -3.274 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.991 -13.384 -5.325 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.407 -14.538 -4.142 1.00 0.00 H new ATOM 342 N TRP A 27 2.031 -9.532 -2.042 1.00 0.00 N ATOM 343 CA TRP A 27 2.310 -8.104 -2.154 1.00 0.00 C ATOM 344 C TRP A 27 2.363 -7.450 -0.777 1.00 0.00 C ATOM 345 O TRP A 27 1.731 -7.920 0.169 1.00 0.00 O ATOM 346 CB TRP A 27 1.247 -7.422 -3.015 1.00 0.00 C ATOM 347 CG TRP A 27 1.471 -7.599 -4.487 1.00 0.00 C ATOM 348 CD1 TRP A 27 1.040 -8.638 -5.262 1.00 0.00 C ATOM 349 CD2 TRP A 27 2.181 -6.713 -5.358 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.440 -8.451 -6.563 1.00 0.00 N ATOM 351 CE2 TRP A 27 2.141 -7.277 -6.649 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.846 -5.498 -5.175 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.741 -6.666 -7.747 1.00 0.00 C ATOM 354 CZ3 TRP A 27 3.441 -4.893 -6.266 1.00 0.00 C ATOM 355 CH2 TRP A 27 3.385 -5.477 -7.538 1.00 0.00 C ATOM 0 H TRP A 27 1.267 -9.764 -1.407 1.00 0.00 H new ATOM 0 HA TRP A 27 3.284 -7.986 -2.630 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.267 -7.821 -2.753 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.230 -6.357 -2.783 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.469 -9.482 -4.905 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.246 -9.084 -7.339 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.894 -5.040 -4.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.700 -7.115 -8.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.958 -3.954 -6.136 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.860 -4.979 -8.370 1.00 0.00 H new ATOM 366 N HIS A 28 3.122 -6.364 -0.672 1.00 0.00 N ATOM 367 CA HIS A 28 3.256 -5.645 0.590 1.00 0.00 C ATOM 368 C HIS A 28 2.399 -4.382 0.590 1.00 0.00 C ATOM 369 O HIS A 28 1.923 -3.944 -0.457 1.00 0.00 O ATOM 370 CB HIS A 28 4.720 -5.282 0.841 1.00 0.00 C ATOM 371 CG HIS A 28 5.573 -6.456 1.212 1.00 0.00 C ATOM 372 ND1 HIS A 28 6.917 -6.348 1.500 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.266 -7.768 1.342 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.400 -7.543 1.790 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.418 -8.422 1.701 1.00 0.00 N ATOM 0 H HIS A 28 3.653 -5.963 -1.445 1.00 0.00 H new ATOM 0 HA HIS A 28 2.909 -6.298 1.391 1.00 0.00 H new ATOM 0 HB2 HIS A 28 5.129 -4.815 -0.055 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.770 -4.540 1.638 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.454 -5.481 1.491 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.295 -8.217 1.191 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.424 -7.764 2.055 1.00 0.00 H new ATOM 383 N ALA A 29 2.208 -3.803 1.771 1.00 0.00 N ATOM 384 CA ALA A 29 1.410 -2.590 1.906 1.00 0.00 C ATOM 385 C ALA A 29 2.133 -1.388 1.309 1.00 0.00 C ATOM 386 O ALA A 29 1.504 -0.477 0.771 1.00 0.00 O ATOM 387 CB ALA A 29 1.080 -2.337 3.370 1.00 0.00 C ATOM 0 H ALA A 29 2.594 -4.154 2.647 1.00 0.00 H new ATOM 0 HA ALA A 29 0.481 -2.732 1.354 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.484 -1.429 3.457 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.515 -3.181 3.767 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.004 -2.220 3.936 1.00 0.00 H new ATOM 393 N ASP A 30 3.458 -1.391 1.408 1.00 0.00 N ATOM 394 CA ASP A 30 4.267 -0.300 0.877 1.00 0.00 C ATOM 395 C ASP A 30 4.637 -0.557 -0.580 1.00 0.00 C ATOM 396 O ASP A 30 4.976 0.369 -1.318 1.00 0.00 O ATOM 397 CB ASP A 30 5.535 -0.122 1.715 1.00 0.00 C ATOM 398 CG ASP A 30 5.275 -0.283 3.200 1.00 0.00 C ATOM 399 OD1 ASP A 30 4.281 0.289 3.694 1.00 0.00 O ATOM 400 OD2 ASP A 30 6.066 -0.982 3.867 1.00 0.00 O ATOM 0 H ASP A 30 3.995 -2.137 1.851 1.00 0.00 H new ATOM 0 HA ASP A 30 3.677 0.615 0.927 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.281 -0.851 1.399 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.955 0.866 1.528 1.00 0.00 H new ATOM 405 N CYS A 31 4.570 -1.819 -0.988 1.00 0.00 N ATOM 406 CA CYS A 31 4.899 -2.200 -2.357 1.00 0.00 C ATOM 407 C CYS A 31 3.656 -2.178 -3.241 1.00 0.00 C ATOM 408 O CYS A 31 3.736 -1.896 -4.437 1.00 0.00 O ATOM 409 CB CYS A 31 5.533 -3.592 -2.383 1.00 0.00 C ATOM 410 SG CYS A 31 7.120 -3.703 -1.497 1.00 0.00 S ATOM 0 H CYS A 31 4.291 -2.597 -0.390 1.00 0.00 H new ATOM 0 HA CYS A 31 5.614 -1.476 -2.748 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.835 -4.306 -1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.687 -3.890 -3.420 1.00 0.00 H new ATOM 415 N PHE A 32 2.506 -2.477 -2.645 1.00 0.00 N ATOM 416 CA PHE A 32 1.246 -2.493 -3.377 1.00 0.00 C ATOM 417 C PHE A 32 0.651 -1.090 -3.465 1.00 0.00 C ATOM 418 O PHE A 32 -0.569 -0.920 -3.467 1.00 0.00 O ATOM 419 CB PHE A 32 0.251 -3.440 -2.703 1.00 0.00 C ATOM 420 CG PHE A 32 -0.995 -3.673 -3.509 1.00 0.00 C ATOM 421 CD1 PHE A 32 -0.939 -4.352 -4.715 1.00 0.00 C ATOM 422 CD2 PHE A 32 -2.222 -3.213 -3.060 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.083 -4.569 -5.459 1.00 0.00 C ATOM 424 CE2 PHE A 32 -3.370 -3.427 -3.799 1.00 0.00 C ATOM 425 CZ PHE A 32 -3.301 -4.105 -5.000 1.00 0.00 C ATOM 0 H PHE A 32 2.422 -2.712 -1.656 1.00 0.00 H new ATOM 0 HA PHE A 32 1.446 -2.848 -4.388 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.740 -4.397 -2.519 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.026 -3.032 -1.731 1.00 0.00 H new ATOM 0 HD1 PHE A 32 0.011 -4.716 -5.078 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.282 -2.681 -2.122 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.025 -5.100 -6.398 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.321 -3.064 -3.437 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.197 -4.272 -5.579 1.00 0.00 H new ATOM 435 N VAL A 33 1.521 -0.088 -3.538 1.00 0.00 N ATOM 436 CA VAL A 33 1.082 1.300 -3.627 1.00 0.00 C ATOM 437 C VAL A 33 1.268 1.845 -5.038 1.00 0.00 C ATOM 438 O VAL A 33 2.056 1.316 -5.822 1.00 0.00 O ATOM 439 CB VAL A 33 1.851 2.195 -2.637 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.654 1.706 -1.210 1.00 0.00 C ATOM 441 CG2 VAL A 33 3.329 2.239 -2.995 1.00 0.00 C ATOM 0 H VAL A 33 2.534 -0.211 -3.537 1.00 0.00 H new ATOM 0 HA VAL A 33 0.022 1.315 -3.372 1.00 0.00 H new ATOM 0 HB VAL A 33 1.454 3.208 -2.707 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.205 2.351 -0.525 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.594 1.732 -0.959 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.022 0.684 -1.121 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.857 2.876 -2.285 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.743 1.231 -2.956 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.448 2.641 -4.001 1.00 0.00 H new ATOM 451 N CYS A 34 0.536 2.908 -5.356 1.00 0.00 N ATOM 452 CA CYS A 34 0.619 3.527 -6.674 1.00 0.00 C ATOM 453 C CYS A 34 2.054 3.936 -6.994 1.00 0.00 C ATOM 454 O CYS A 34 2.905 4.001 -6.106 1.00 0.00 O ATOM 455 CB CYS A 34 -0.299 4.749 -6.744 1.00 0.00 C ATOM 456 SG CYS A 34 0.325 6.201 -5.839 1.00 0.00 S ATOM 0 H CYS A 34 -0.121 3.359 -4.719 1.00 0.00 H new ATOM 0 HA CYS A 34 0.296 2.794 -7.413 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.445 5.021 -7.789 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.277 4.479 -6.346 1.00 0.00 H new ATOM 461 N VAL A 35 2.315 4.211 -8.268 1.00 0.00 N ATOM 462 CA VAL A 35 3.646 4.615 -8.705 1.00 0.00 C ATOM 463 C VAL A 35 3.746 6.131 -8.831 1.00 0.00 C ATOM 464 O VAL A 35 4.441 6.649 -9.706 1.00 0.00 O ATOM 465 CB VAL A 35 4.010 3.974 -10.057 1.00 0.00 C ATOM 466 CG1 VAL A 35 3.897 2.459 -9.978 1.00 0.00 C ATOM 467 CG2 VAL A 35 3.125 4.525 -11.164 1.00 0.00 C ATOM 0 H VAL A 35 1.623 4.161 -9.015 1.00 0.00 H new ATOM 0 HA VAL A 35 4.348 4.269 -7.946 1.00 0.00 H new ATOM 0 HB VAL A 35 5.044 4.226 -10.291 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.158 2.024 -10.943 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.577 2.083 -9.214 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.874 2.183 -9.720 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.397 4.061 -12.112 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.081 4.306 -10.938 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.262 5.604 -11.236 1.00 0.00 H new ATOM 477 N THR A 36 3.048 6.840 -7.949 1.00 0.00 N ATOM 478 CA THR A 36 3.058 8.297 -7.961 1.00 0.00 C ATOM 479 C THR A 36 3.317 8.857 -6.567 1.00 0.00 C ATOM 480 O THR A 36 4.411 9.340 -6.274 1.00 0.00 O ATOM 481 CB THR A 36 1.726 8.864 -8.490 1.00 0.00 C ATOM 482 OG1 THR A 36 1.421 8.289 -9.765 1.00 0.00 O ATOM 483 CG2 THR A 36 1.794 10.378 -8.614 1.00 0.00 C ATOM 0 H THR A 36 2.469 6.428 -7.217 1.00 0.00 H new ATOM 0 HA THR A 36 3.865 8.602 -8.628 1.00 0.00 H new ATOM 0 HB THR A 36 0.940 8.609 -7.779 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.521 7.902 -9.742 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.843 10.755 -8.989 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.997 10.814 -7.636 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.591 10.651 -9.306 1.00 0.00 H new ATOM 491 N CYS A 37 2.305 8.788 -5.709 1.00 0.00 N ATOM 492 CA CYS A 37 2.423 9.288 -4.345 1.00 0.00 C ATOM 493 C CYS A 37 2.704 8.147 -3.371 1.00 0.00 C ATOM 494 O CYS A 37 2.906 8.372 -2.177 1.00 0.00 O ATOM 495 CB CYS A 37 1.143 10.019 -3.935 1.00 0.00 C ATOM 496 SG CYS A 37 -0.287 8.923 -3.666 1.00 0.00 S ATOM 0 H CYS A 37 1.393 8.390 -5.935 1.00 0.00 H new ATOM 0 HA CYS A 37 3.259 9.987 -4.311 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.335 10.579 -3.020 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.890 10.746 -4.707 1.00 0.00 H new ATOM 501 N SER A 38 2.715 6.923 -3.888 1.00 0.00 N ATOM 502 CA SER A 38 2.968 5.747 -3.065 1.00 0.00 C ATOM 503 C SER A 38 1.879 5.578 -2.010 1.00 0.00 C ATOM 504 O SER A 38 2.163 5.495 -0.814 1.00 0.00 O ATOM 505 CB SER A 38 4.336 5.856 -2.389 1.00 0.00 C ATOM 506 OG SER A 38 5.361 5.350 -3.227 1.00 0.00 O ATOM 0 H SER A 38 2.551 6.720 -4.874 1.00 0.00 H new ATOM 0 HA SER A 38 2.960 4.871 -3.714 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.543 6.898 -2.145 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.325 5.305 -1.449 1.00 0.00 H new ATOM 0 HG SER A 38 6.225 5.433 -2.773 1.00 0.00 H new ATOM 512 N LYS A 39 0.630 5.528 -2.460 1.00 0.00 N ATOM 513 CA LYS A 39 -0.504 5.368 -1.558 1.00 0.00 C ATOM 514 C LYS A 39 -0.906 3.901 -1.444 1.00 0.00 C ATOM 515 O LYS A 39 -0.914 3.170 -2.434 1.00 0.00 O ATOM 516 CB LYS A 39 -1.693 6.197 -2.048 1.00 0.00 C ATOM 517 CG LYS A 39 -2.964 5.971 -1.247 1.00 0.00 C ATOM 518 CD LYS A 39 -3.867 7.193 -1.277 1.00 0.00 C ATOM 519 CE LYS A 39 -3.573 8.131 -0.116 1.00 0.00 C ATOM 520 NZ LYS A 39 -2.450 9.059 -0.424 1.00 0.00 N ATOM 0 H LYS A 39 0.377 5.596 -3.446 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.204 5.722 -0.572 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.430 7.254 -2.006 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.885 5.958 -3.094 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.500 5.111 -1.649 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.707 5.733 -0.215 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.731 7.724 -2.219 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.910 6.878 -1.237 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.467 8.708 0.120 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -3.328 7.546 0.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.503 9.888 0.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -1.544 8.570 -0.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -2.517 9.369 -1.414 1.00 0.00 H new ATOM 534 N LYS A 40 -1.241 3.477 -0.230 1.00 0.00 N ATOM 535 CA LYS A 40 -1.647 2.098 0.014 1.00 0.00 C ATOM 536 C LYS A 40 -2.924 1.764 -0.750 1.00 0.00 C ATOM 537 O LYS A 40 -4.010 2.222 -0.394 1.00 0.00 O ATOM 538 CB LYS A 40 -1.860 1.865 1.512 1.00 0.00 C ATOM 539 CG LYS A 40 -0.571 1.849 2.314 1.00 0.00 C ATOM 540 CD LYS A 40 -0.297 3.200 2.955 1.00 0.00 C ATOM 541 CE LYS A 40 -1.001 3.333 4.297 1.00 0.00 C ATOM 542 NZ LYS A 40 -0.218 2.708 5.399 1.00 0.00 N ATOM 0 H LYS A 40 -1.239 4.069 0.601 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.851 1.443 -0.340 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.512 2.646 1.904 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.378 0.916 1.654 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.632 1.084 3.088 1.00 0.00 H new ATOM 0 HG3 LYS A 40 0.260 1.579 1.663 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.777 3.328 3.092 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.630 3.995 2.288 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.163 4.388 4.519 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.984 2.865 4.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.731 2.820 6.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.085 1.696 5.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.710 3.171 5.471 1.00 0.00 H new ATOM 556 N LEU A 41 -2.787 0.962 -1.800 1.00 0.00 N ATOM 557 CA LEU A 41 -3.930 0.564 -2.614 1.00 0.00 C ATOM 558 C LEU A 41 -4.634 -0.647 -2.010 1.00 0.00 C ATOM 559 O LEU A 41 -5.426 -1.312 -2.676 1.00 0.00 O ATOM 560 CB LEU A 41 -3.480 0.247 -4.041 1.00 0.00 C ATOM 561 CG LEU A 41 -2.569 1.282 -4.703 1.00 0.00 C ATOM 562 CD1 LEU A 41 -1.802 0.657 -5.858 1.00 0.00 C ATOM 563 CD2 LEU A 41 -3.379 2.477 -5.183 1.00 0.00 C ATOM 0 H LEU A 41 -1.895 0.574 -2.108 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.634 1.396 -2.638 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.961 -0.712 -4.033 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.368 0.124 -4.662 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.849 1.631 -3.962 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.159 1.408 -6.317 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.191 -0.165 -5.486 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.506 0.280 -6.600 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.714 3.203 -5.651 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.122 2.145 -5.908 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.882 2.940 -4.334 1.00 0.00 H new ATOM 575 N ALA A 42 -4.340 -0.924 -0.744 1.00 0.00 N ATOM 576 CA ALA A 42 -4.948 -2.052 -0.049 1.00 0.00 C ATOM 577 C ALA A 42 -6.457 -1.871 0.078 1.00 0.00 C ATOM 578 O ALA A 42 -6.928 -0.942 0.733 1.00 0.00 O ATOM 579 CB ALA A 42 -4.319 -2.226 1.326 1.00 0.00 C ATOM 0 H ALA A 42 -3.685 -0.383 -0.179 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.764 -2.951 -0.638 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -4.783 -3.072 1.834 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.250 -2.410 1.217 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.473 -1.321 1.914 1.00 0.00 H new ATOM 585 N GLY A 43 -7.211 -2.765 -0.556 1.00 0.00 N ATOM 586 CA GLY A 43 -8.659 -2.684 -0.502 1.00 0.00 C ATOM 587 C GLY A 43 -9.170 -1.274 -0.719 1.00 0.00 C ATOM 588 O GLY A 43 -10.034 -0.801 0.018 1.00 0.00 O ATOM 0 H GLY A 43 -6.845 -3.543 -1.105 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.085 -3.342 -1.260 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.004 -3.047 0.466 1.00 0.00 H new ATOM 592 N GLN A 44 -8.633 -0.601 -1.732 1.00 0.00 N ATOM 593 CA GLN A 44 -9.039 0.765 -2.041 1.00 0.00 C ATOM 594 C GLN A 44 -9.569 0.865 -3.468 1.00 0.00 C ATOM 595 O GLN A 44 -9.482 -0.088 -4.241 1.00 0.00 O ATOM 596 CB GLN A 44 -7.863 1.724 -1.853 1.00 0.00 C ATOM 597 CG GLN A 44 -7.660 2.162 -0.411 1.00 0.00 C ATOM 598 CD GLN A 44 -8.718 3.142 0.056 1.00 0.00 C ATOM 599 OE1 GLN A 44 -9.898 2.999 -0.266 1.00 0.00 O ATOM 600 NE2 GLN A 44 -8.301 4.144 0.820 1.00 0.00 N ATOM 0 H GLN A 44 -7.917 -0.979 -2.352 1.00 0.00 H new ATOM 0 HA GLN A 44 -9.839 1.044 -1.355 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -6.952 1.243 -2.210 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -8.022 2.606 -2.473 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.672 1.285 0.236 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.676 2.620 -0.310 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.313 4.224 1.062 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.968 4.834 1.165 1.00 0.00 H new ATOM 609 N ARG A 45 -10.119 2.026 -3.809 1.00 0.00 N ATOM 610 CA ARG A 45 -10.665 2.250 -5.143 1.00 0.00 C ATOM 611 C ARG A 45 -9.570 2.688 -6.111 1.00 0.00 C ATOM 612 O ARG A 45 -9.478 3.862 -6.470 1.00 0.00 O ATOM 613 CB ARG A 45 -11.770 3.307 -5.093 1.00 0.00 C ATOM 614 CG ARG A 45 -12.910 2.952 -4.153 1.00 0.00 C ATOM 615 CD ARG A 45 -13.594 4.198 -3.612 1.00 0.00 C ATOM 616 NE ARG A 45 -12.715 4.966 -2.733 1.00 0.00 N ATOM 617 CZ ARG A 45 -13.152 5.876 -1.870 1.00 0.00 C ATOM 618 NH1 ARG A 45 -14.450 6.129 -1.768 1.00 0.00 N ATOM 619 NH2 ARG A 45 -12.291 6.534 -1.104 1.00 0.00 N ATOM 0 H ARG A 45 -10.198 2.826 -3.181 1.00 0.00 H new ATOM 0 HA ARG A 45 -11.087 1.310 -5.500 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -11.337 4.258 -4.783 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -12.169 3.451 -6.097 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -13.638 2.335 -4.679 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -12.528 2.356 -3.324 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -13.914 4.826 -4.443 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -14.492 3.910 -3.065 1.00 0.00 H new ATOM 0 HE ARG A 45 -11.711 4.794 -2.785 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -15.116 5.624 -2.353 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -14.783 6.828 -1.104 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -11.292 6.341 -1.178 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -12.628 7.233 -0.442 1.00 0.00 H new ATOM 633 N PHE A 46 -8.742 1.737 -6.530 1.00 0.00 N ATOM 634 CA PHE A 46 -7.653 2.024 -7.456 1.00 0.00 C ATOM 635 C PHE A 46 -8.002 1.560 -8.867 1.00 0.00 C ATOM 636 O PHE A 46 -9.046 0.948 -9.092 1.00 0.00 O ATOM 637 CB PHE A 46 -6.365 1.345 -6.988 1.00 0.00 C ATOM 638 CG PHE A 46 -6.398 -0.152 -7.109 1.00 0.00 C ATOM 639 CD1 PHE A 46 -7.102 -0.919 -6.195 1.00 0.00 C ATOM 640 CD2 PHE A 46 -5.724 -0.792 -8.137 1.00 0.00 C ATOM 641 CE1 PHE A 46 -7.135 -2.296 -6.304 1.00 0.00 C ATOM 642 CE2 PHE A 46 -5.754 -2.169 -8.251 1.00 0.00 C ATOM 643 CZ PHE A 46 -6.459 -2.922 -7.333 1.00 0.00 C ATOM 0 H PHE A 46 -8.805 0.760 -6.243 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.501 3.103 -7.475 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.528 1.730 -7.571 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.179 1.613 -5.948 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -7.631 -0.435 -5.388 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.169 -0.208 -8.857 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -7.689 -2.882 -5.585 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.226 -2.656 -9.058 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.482 -3.998 -7.419 1.00 0.00 H new ATOM 653 N THR A 47 -7.120 1.857 -9.817 1.00 0.00 N ATOM 654 CA THR A 47 -7.334 1.473 -11.206 1.00 0.00 C ATOM 655 C THR A 47 -6.060 0.906 -11.822 1.00 0.00 C ATOM 656 O THR A 47 -5.004 1.535 -11.776 1.00 0.00 O ATOM 657 CB THR A 47 -7.812 2.668 -12.052 1.00 0.00 C ATOM 658 OG1 THR A 47 -9.013 3.213 -11.495 1.00 0.00 O ATOM 659 CG2 THR A 47 -8.060 2.246 -13.493 1.00 0.00 C ATOM 0 H THR A 47 -6.250 2.363 -9.649 1.00 0.00 H new ATOM 0 HA THR A 47 -8.107 0.705 -11.206 1.00 0.00 H new ATOM 0 HB THR A 47 -7.031 3.428 -12.042 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.195 4.087 -11.900 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.397 3.106 -14.071 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.136 1.859 -13.923 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.825 1.470 -13.518 1.00 0.00 H new ATOM 667 N ALA A 48 -6.167 -0.286 -12.399 1.00 0.00 N ATOM 668 CA ALA A 48 -5.024 -0.937 -13.027 1.00 0.00 C ATOM 669 C ALA A 48 -4.904 -0.540 -14.495 1.00 0.00 C ATOM 670 O ALA A 48 -5.694 -0.977 -15.332 1.00 0.00 O ATOM 671 CB ALA A 48 -5.138 -2.448 -12.894 1.00 0.00 C ATOM 0 H ALA A 48 -7.034 -0.821 -12.445 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.121 -0.606 -12.513 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.278 -2.921 -13.368 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.166 -2.719 -11.839 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.052 -2.788 -13.380 1.00 0.00 H new ATOM 677 N VAL A 49 -3.912 0.290 -14.800 1.00 0.00 N ATOM 678 CA VAL A 49 -3.689 0.746 -16.167 1.00 0.00 C ATOM 679 C VAL A 49 -2.577 -0.053 -16.837 1.00 0.00 C ATOM 680 O VAL A 49 -1.525 -0.288 -16.244 1.00 0.00 O ATOM 681 CB VAL A 49 -3.329 2.243 -16.208 1.00 0.00 C ATOM 682 CG1 VAL A 49 -3.096 2.696 -17.641 1.00 0.00 C ATOM 683 CG2 VAL A 49 -4.420 3.072 -15.548 1.00 0.00 C ATOM 0 H VAL A 49 -3.250 0.661 -14.119 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.622 0.591 -16.709 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.405 2.392 -15.650 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.843 3.756 -17.651 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.277 2.123 -18.075 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -4.002 2.534 -18.226 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -4.149 4.127 -15.586 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.362 2.920 -16.076 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.533 2.764 -14.509 1.00 0.00 H new ATOM 693 N GLU A 50 -2.818 -0.466 -18.078 1.00 0.00 N ATOM 694 CA GLU A 50 -1.835 -1.238 -18.829 1.00 0.00 C ATOM 695 C GLU A 50 -0.415 -0.829 -18.449 1.00 0.00 C ATOM 696 O GLU A 50 0.473 -1.672 -18.327 1.00 0.00 O ATOM 697 CB GLU A 50 -2.047 -1.050 -20.333 1.00 0.00 C ATOM 698 CG GLU A 50 -2.436 0.367 -20.720 1.00 0.00 C ATOM 699 CD GLU A 50 -1.236 1.230 -21.057 1.00 0.00 C ATOM 700 OE1 GLU A 50 -0.242 0.685 -21.581 1.00 0.00 O ATOM 701 OE2 GLU A 50 -1.290 2.450 -20.797 1.00 0.00 O ATOM 0 H GLU A 50 -3.684 -0.279 -18.583 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.970 -2.290 -18.579 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -1.131 -1.322 -20.857 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.824 -1.736 -20.671 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.107 0.334 -21.578 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -2.989 0.825 -19.900 1.00 0.00 H new ATOM 708 N ASP A 51 -0.210 0.470 -18.264 1.00 0.00 N ATOM 709 CA ASP A 51 1.101 0.993 -17.898 1.00 0.00 C ATOM 710 C ASP A 51 1.427 0.671 -16.443 1.00 0.00 C ATOM 711 O ASP A 51 2.261 -0.189 -16.160 1.00 0.00 O ATOM 712 CB ASP A 51 1.153 2.505 -18.122 1.00 0.00 C ATOM 713 CG ASP A 51 2.559 3.059 -18.010 1.00 0.00 C ATOM 714 OD1 ASP A 51 3.483 2.459 -18.598 1.00 0.00 O ATOM 715 OD2 ASP A 51 2.736 4.095 -17.335 1.00 0.00 O ATOM 0 H ASP A 51 -0.935 1.181 -18.361 1.00 0.00 H new ATOM 0 HA ASP A 51 1.846 0.514 -18.534 1.00 0.00 H new ATOM 0 HB2 ASP A 51 0.752 2.737 -19.109 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.512 3.000 -17.393 1.00 0.00 H new ATOM 720 N GLN A 52 0.765 1.368 -15.525 1.00 0.00 N ATOM 721 CA GLN A 52 0.986 1.156 -14.099 1.00 0.00 C ATOM 722 C GLN A 52 -0.307 1.348 -13.314 1.00 0.00 C ATOM 723 O GLN A 52 -1.363 1.608 -13.891 1.00 0.00 O ATOM 724 CB GLN A 52 2.059 2.116 -13.581 1.00 0.00 C ATOM 725 CG GLN A 52 3.402 1.959 -14.276 1.00 0.00 C ATOM 726 CD GLN A 52 4.331 1.011 -13.543 1.00 0.00 C ATOM 727 OE1 GLN A 52 5.381 1.415 -13.042 1.00 0.00 O ATOM 728 NE2 GLN A 52 3.949 -0.259 -13.478 1.00 0.00 N ATOM 0 H GLN A 52 0.072 2.084 -15.743 1.00 0.00 H new ATOM 0 HA GLN A 52 1.326 0.130 -13.957 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.710 3.141 -13.709 1.00 0.00 H new ATOM 0 HB3 GLN A 52 2.192 1.956 -12.511 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.241 1.593 -15.290 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.879 2.935 -14.362 1.00 0.00 H new ATOM 0 HE21 GLN A 52 3.071 -0.550 -13.907 1.00 0.00 H new ATOM 0 HE22 GLN A 52 4.534 -0.944 -12.999 1.00 0.00 H new ATOM 737 N TYR A 53 -0.217 1.217 -11.995 1.00 0.00 N ATOM 738 CA TYR A 53 -1.380 1.373 -11.130 1.00 0.00 C ATOM 739 C TYR A 53 -1.403 2.759 -10.493 1.00 0.00 C ATOM 740 O TYR A 53 -0.357 3.353 -10.231 1.00 0.00 O ATOM 741 CB TYR A 53 -1.380 0.299 -10.041 1.00 0.00 C ATOM 742 CG TYR A 53 -0.977 -1.070 -10.541 1.00 0.00 C ATOM 743 CD1 TYR A 53 -1.464 -1.562 -11.745 1.00 0.00 C ATOM 744 CD2 TYR A 53 -0.110 -1.871 -9.809 1.00 0.00 C ATOM 745 CE1 TYR A 53 -1.100 -2.813 -12.206 1.00 0.00 C ATOM 746 CE2 TYR A 53 0.262 -3.122 -10.262 1.00 0.00 C ATOM 747 CZ TYR A 53 -0.236 -3.588 -11.461 1.00 0.00 C ATOM 748 OH TYR A 53 0.130 -4.835 -11.915 1.00 0.00 O ATOM 0 H TYR A 53 0.650 1.003 -11.502 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.274 1.260 -11.743 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.699 0.601 -9.245 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.376 0.238 -9.603 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.139 -0.956 -12.331 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.280 -1.509 -8.869 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -1.490 -3.181 -13.144 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.938 -3.731 -9.681 1.00 0.00 H new ATOM 0 HH TYR A 53 0.744 -5.249 -11.273 1.00 0.00 H new ATOM 758 N TYR A 54 -2.605 3.269 -10.245 1.00 0.00 N ATOM 759 CA TYR A 54 -2.766 4.586 -9.640 1.00 0.00 C ATOM 760 C TYR A 54 -3.838 4.559 -8.555 1.00 0.00 C ATOM 761 O TYR A 54 -4.867 3.897 -8.697 1.00 0.00 O ATOM 762 CB TYR A 54 -3.132 5.619 -10.707 1.00 0.00 C ATOM 763 CG TYR A 54 -2.032 5.861 -11.717 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.906 5.056 -12.842 1.00 0.00 C ATOM 765 CD2 TYR A 54 -1.120 6.895 -11.545 1.00 0.00 C ATOM 766 CE1 TYR A 54 -0.903 5.273 -13.767 1.00 0.00 C ATOM 767 CE2 TYR A 54 -0.115 7.120 -12.466 1.00 0.00 C ATOM 768 CZ TYR A 54 -0.010 6.307 -13.574 1.00 0.00 C ATOM 769 OH TYR A 54 0.991 6.527 -14.493 1.00 0.00 O ATOM 0 H TYR A 54 -3.481 2.790 -10.454 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.817 4.866 -9.182 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.028 5.286 -11.231 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.380 6.562 -10.219 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.604 4.247 -12.996 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.198 7.533 -10.677 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -0.818 4.637 -14.636 1.00 0.00 H new ATOM 0 HE2 TYR A 54 0.585 7.929 -12.318 1.00 0.00 H new ATOM 0 HH TYR A 54 1.532 7.293 -14.210 1.00 0.00 H new ATOM 779 N CYS A 55 -3.589 5.283 -7.469 1.00 0.00 N ATOM 780 CA CYS A 55 -4.531 5.344 -6.357 1.00 0.00 C ATOM 781 C CYS A 55 -5.654 6.335 -6.650 1.00 0.00 C ATOM 782 O CYS A 55 -5.498 7.245 -7.464 1.00 0.00 O ATOM 783 CB CYS A 55 -3.807 5.743 -5.070 1.00 0.00 C ATOM 784 SG CYS A 55 -3.365 7.508 -4.981 1.00 0.00 S ATOM 0 H CYS A 55 -2.742 5.836 -7.335 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.968 4.354 -6.228 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.440 5.495 -4.218 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -2.899 5.147 -4.977 1.00 0.00 H new ATOM 789 N VAL A 56 -6.787 6.151 -5.980 1.00 0.00 N ATOM 790 CA VAL A 56 -7.936 7.029 -6.166 1.00 0.00 C ATOM 791 C VAL A 56 -7.507 8.489 -6.238 1.00 0.00 C ATOM 792 O VAL A 56 -7.886 9.214 -7.158 1.00 0.00 O ATOM 793 CB VAL A 56 -8.960 6.862 -5.027 1.00 0.00 C ATOM 794 CG1 VAL A 56 -8.321 7.178 -3.684 1.00 0.00 C ATOM 795 CG2 VAL A 56 -10.175 7.744 -5.270 1.00 0.00 C ATOM 0 H VAL A 56 -6.934 5.402 -5.304 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.402 6.744 -7.109 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.291 5.824 -5.009 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -9.059 7.055 -2.892 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -7.485 6.500 -3.510 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -7.959 8.206 -3.686 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -10.888 7.613 -4.456 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -9.864 8.788 -5.316 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -10.645 7.464 -6.213 1.00 0.00 H new ATOM 805 N ASP A 57 -6.713 8.916 -5.262 1.00 0.00 N ATOM 806 CA ASP A 57 -6.229 10.291 -5.214 1.00 0.00 C ATOM 807 C ASP A 57 -5.571 10.681 -6.534 1.00 0.00 C ATOM 808 O ASP A 57 -5.809 11.768 -7.061 1.00 0.00 O ATOM 809 CB ASP A 57 -5.237 10.465 -4.064 1.00 0.00 C ATOM 810 CG ASP A 57 -5.924 10.771 -2.748 1.00 0.00 C ATOM 811 OD1 ASP A 57 -7.048 11.317 -2.777 1.00 0.00 O ATOM 812 OD2 ASP A 57 -5.339 10.465 -1.688 1.00 0.00 O ATOM 0 H ASP A 57 -6.391 8.329 -4.493 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.084 10.946 -5.047 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.645 9.556 -3.958 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.544 11.271 -4.305 1.00 0.00 H new ATOM 817 N CYS A 58 -4.742 9.787 -7.063 1.00 0.00 N ATOM 818 CA CYS A 58 -4.048 10.037 -8.320 1.00 0.00 C ATOM 819 C CYS A 58 -4.997 9.884 -9.505 1.00 0.00 C ATOM 820 O CYS A 58 -5.275 10.847 -10.220 1.00 0.00 O ATOM 821 CB CYS A 58 -2.865 9.079 -8.473 1.00 0.00 C ATOM 822 SG CYS A 58 -1.466 9.443 -7.365 1.00 0.00 S ATOM 0 H CYS A 58 -4.535 8.882 -6.640 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.677 11.062 -8.304 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -3.208 8.062 -8.285 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -2.516 9.112 -9.505 1.00 0.00 H new ATOM 827 N TYR A 59 -5.490 8.667 -9.708 1.00 0.00 N ATOM 828 CA TYR A 59 -6.405 8.386 -10.807 1.00 0.00 C ATOM 829 C TYR A 59 -7.315 9.581 -11.077 1.00 0.00 C ATOM 830 O TYR A 59 -7.370 10.095 -12.195 1.00 0.00 O ATOM 831 CB TYR A 59 -7.249 7.150 -10.493 1.00 0.00 C ATOM 832 CG TYR A 59 -7.996 6.606 -11.690 1.00 0.00 C ATOM 833 CD1 TYR A 59 -7.390 5.712 -12.564 1.00 0.00 C ATOM 834 CD2 TYR A 59 -9.307 6.987 -11.948 1.00 0.00 C ATOM 835 CE1 TYR A 59 -8.068 5.212 -13.659 1.00 0.00 C ATOM 836 CE2 TYR A 59 -9.993 6.492 -13.040 1.00 0.00 C ATOM 837 CZ TYR A 59 -9.369 5.606 -13.893 1.00 0.00 C ATOM 838 OH TYR A 59 -10.049 5.111 -14.982 1.00 0.00 O ATOM 0 H TYR A 59 -5.271 7.859 -9.125 1.00 0.00 H new ATOM 0 HA TYR A 59 -5.811 8.195 -11.701 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -6.601 6.370 -10.095 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.966 7.399 -9.711 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -6.371 5.402 -12.384 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -9.798 7.682 -11.283 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -7.582 4.517 -14.328 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -11.012 6.797 -13.225 1.00 0.00 H new ATOM 0 HH TYR A 59 -10.954 5.487 -15.001 1.00 0.00 H new ATOM 848 N LYS A 60 -8.027 10.019 -10.045 1.00 0.00 N ATOM 849 CA LYS A 60 -8.934 11.155 -10.167 1.00 0.00 C ATOM 850 C LYS A 60 -8.245 12.330 -10.853 1.00 0.00 C ATOM 851 O LYS A 60 -8.791 12.928 -11.779 1.00 0.00 O ATOM 852 CB LYS A 60 -9.438 11.581 -8.787 1.00 0.00 C ATOM 853 CG LYS A 60 -10.413 12.746 -8.828 1.00 0.00 C ATOM 854 CD LYS A 60 -11.408 12.681 -7.682 1.00 0.00 C ATOM 855 CE LYS A 60 -12.394 13.839 -7.735 1.00 0.00 C ATOM 856 NZ LYS A 60 -13.697 13.487 -7.104 1.00 0.00 N ATOM 0 H LYS A 60 -7.994 9.605 -9.114 1.00 0.00 H new ATOM 0 HA LYS A 60 -9.782 10.847 -10.778 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -9.922 10.730 -8.308 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -8.585 11.854 -8.166 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.862 13.685 -8.779 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -10.949 12.740 -9.777 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -11.951 11.737 -7.723 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.873 12.700 -6.732 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -11.966 14.704 -7.227 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.559 14.128 -8.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -14.341 14.302 -7.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -14.118 12.678 -7.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.543 13.236 -6.107 1.00 0.00 H new ATOM 870 N ASN A 61 -7.040 12.655 -10.393 1.00 0.00 N ATOM 871 CA ASN A 61 -6.276 13.758 -10.964 1.00 0.00 C ATOM 872 C ASN A 61 -5.840 13.437 -12.391 1.00 0.00 C ATOM 873 O ASN A 61 -5.878 14.296 -13.271 1.00 0.00 O ATOM 874 CB ASN A 61 -5.051 14.058 -10.099 1.00 0.00 C ATOM 875 CG ASN A 61 -3.925 14.694 -10.892 1.00 0.00 C ATOM 876 OD1 ASN A 61 -4.157 15.327 -11.923 1.00 0.00 O ATOM 877 ND2 ASN A 61 -2.698 14.529 -10.413 1.00 0.00 N ATOM 0 H ASN A 61 -6.573 12.170 -9.627 1.00 0.00 H new ATOM 0 HA ASN A 61 -6.919 14.638 -10.989 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -5.339 14.723 -9.285 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -4.695 13.133 -9.645 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -1.900 14.934 -10.903 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -2.553 13.997 -9.555 1.00 0.00 H new ATOM 884 N PHE A 62 -5.426 12.193 -12.611 1.00 0.00 N ATOM 885 CA PHE A 62 -4.982 11.758 -13.930 1.00 0.00 C ATOM 886 C PHE A 62 -6.093 11.930 -14.962 1.00 0.00 C ATOM 887 O PHE A 62 -5.911 12.596 -15.981 1.00 0.00 O ATOM 888 CB PHE A 62 -4.535 10.295 -13.884 1.00 0.00 C ATOM 889 CG PHE A 62 -4.617 9.601 -15.213 1.00 0.00 C ATOM 890 CD1 PHE A 62 -3.581 9.701 -16.127 1.00 0.00 C ATOM 891 CD2 PHE A 62 -5.732 8.849 -15.549 1.00 0.00 C ATOM 892 CE1 PHE A 62 -3.653 9.063 -17.351 1.00 0.00 C ATOM 893 CE2 PHE A 62 -5.809 8.209 -16.771 1.00 0.00 C ATOM 894 CZ PHE A 62 -4.770 8.317 -17.674 1.00 0.00 C ATOM 0 H PHE A 62 -5.389 11.469 -11.893 1.00 0.00 H new ATOM 0 HA PHE A 62 -4.137 12.380 -14.225 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -3.508 10.248 -13.522 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -5.152 9.757 -13.164 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -2.706 10.285 -15.880 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -6.549 8.762 -14.848 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -2.837 9.148 -18.054 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -6.682 7.624 -17.020 1.00 0.00 H new ATOM 0 HZ PHE A 62 -4.830 7.819 -18.631 1.00 0.00 H new ATOM 904 N VAL A 63 -7.244 11.323 -14.690 1.00 0.00 N ATOM 905 CA VAL A 63 -8.385 11.408 -15.594 1.00 0.00 C ATOM 906 C VAL A 63 -9.031 12.787 -15.534 1.00 0.00 C ATOM 907 O VAL A 63 -9.686 13.219 -16.483 1.00 0.00 O ATOM 908 CB VAL A 63 -9.445 10.341 -15.262 1.00 0.00 C ATOM 909 CG1 VAL A 63 -9.930 10.498 -13.829 1.00 0.00 C ATOM 910 CG2 VAL A 63 -10.607 10.423 -16.239 1.00 0.00 C ATOM 0 H VAL A 63 -7.411 10.767 -13.851 1.00 0.00 H new ATOM 0 HA VAL A 63 -8.006 11.231 -16.600 1.00 0.00 H new ATOM 0 HB VAL A 63 -8.987 9.356 -15.359 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -10.678 9.736 -13.613 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -9.088 10.385 -13.146 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -10.371 11.486 -13.700 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -11.346 9.662 -15.990 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -11.066 11.410 -16.176 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -10.243 10.256 -17.253 1.00 0.00 H new ATOM 920 N SER A 64 -8.844 13.474 -14.412 1.00 0.00 N ATOM 921 CA SER A 64 -9.412 14.804 -14.225 1.00 0.00 C ATOM 922 C SER A 64 -8.314 15.864 -14.191 1.00 0.00 C ATOM 923 O SER A 64 -7.755 16.160 -13.136 1.00 0.00 O ATOM 924 CB SER A 64 -10.228 14.857 -12.933 1.00 0.00 C ATOM 925 OG SER A 64 -11.163 15.922 -12.963 1.00 0.00 O ATOM 0 H SER A 64 -8.303 13.131 -13.618 1.00 0.00 H new ATOM 0 HA SER A 64 -10.069 15.013 -15.069 1.00 0.00 H new ATOM 0 HB2 SER A 64 -10.753 13.912 -12.792 1.00 0.00 H new ATOM 0 HB3 SER A 64 -9.559 14.980 -12.081 1.00 0.00 H new ATOM 0 HG SER A 64 -11.673 15.933 -12.126 1.00 0.00 H new ATOM 931 N GLY A 65 -8.011 16.432 -15.354 1.00 0.00 N ATOM 932 CA GLY A 65 -6.982 17.452 -15.436 1.00 0.00 C ATOM 933 C GLY A 65 -6.294 17.474 -16.786 1.00 0.00 C ATOM 934 O GLY A 65 -6.813 16.966 -17.780 1.00 0.00 O ATOM 0 H GLY A 65 -8.460 16.204 -16.241 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -7.426 18.428 -15.242 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -6.240 17.279 -14.656 1.00 0.00 H new ATOM 938 N PRO A 66 -5.096 18.075 -16.834 1.00 0.00 N ATOM 939 CA PRO A 66 -4.310 18.177 -18.068 1.00 0.00 C ATOM 940 C PRO A 66 -3.760 16.828 -18.517 1.00 0.00 C ATOM 941 O PRO A 66 -2.715 16.383 -18.042 1.00 0.00 O ATOM 942 CB PRO A 66 -3.167 19.119 -17.683 1.00 0.00 C ATOM 943 CG PRO A 66 -3.030 18.966 -16.208 1.00 0.00 C ATOM 944 CD PRO A 66 -4.416 18.702 -15.688 1.00 0.00 C ATOM 0 HA PRO A 66 -4.910 18.533 -18.906 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -2.243 18.851 -18.196 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -3.395 20.150 -17.955 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -2.358 18.144 -15.962 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -2.610 19.866 -15.760 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -4.401 18.043 -14.820 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -4.912 19.623 -15.381 1.00 0.00 H new ATOM 952 N SER A 67 -4.470 16.181 -19.437 1.00 0.00 N ATOM 953 CA SER A 67 -4.054 14.880 -19.948 1.00 0.00 C ATOM 954 C SER A 67 -3.171 15.039 -21.182 1.00 0.00 C ATOM 955 O SER A 67 -3.643 15.421 -22.252 1.00 0.00 O ATOM 956 CB SER A 67 -5.277 14.027 -20.289 1.00 0.00 C ATOM 957 OG SER A 67 -5.867 13.490 -19.118 1.00 0.00 O ATOM 0 H SER A 67 -5.335 16.537 -19.843 1.00 0.00 H new ATOM 0 HA SER A 67 -3.477 14.380 -19.171 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.009 14.632 -20.824 1.00 0.00 H new ATOM 0 HB3 SER A 67 -4.984 13.217 -20.957 1.00 0.00 H new ATOM 0 HG SER A 67 -6.647 12.950 -19.363 1.00 0.00 H new ATOM 963 N SER A 68 -1.885 14.742 -21.024 1.00 0.00 N ATOM 964 CA SER A 68 -0.933 14.855 -22.123 1.00 0.00 C ATOM 965 C SER A 68 -0.644 13.487 -22.734 1.00 0.00 C ATOM 966 O SER A 68 -0.608 13.335 -23.954 1.00 0.00 O ATOM 967 CB SER A 68 0.369 15.494 -21.635 1.00 0.00 C ATOM 968 OG SER A 68 0.286 16.908 -21.667 1.00 0.00 O ATOM 0 H SER A 68 -1.478 14.421 -20.145 1.00 0.00 H new ATOM 0 HA SER A 68 -1.375 15.490 -22.890 1.00 0.00 H new ATOM 0 HB2 SER A 68 0.582 15.162 -20.619 1.00 0.00 H new ATOM 0 HB3 SER A 68 1.198 15.161 -22.260 1.00 0.00 H new ATOM 0 HG SER A 68 1.129 17.292 -21.349 1.00 0.00 H new ATOM 974 N GLY A 69 -0.439 12.494 -21.875 1.00 0.00 N ATOM 975 CA GLY A 69 -0.155 11.151 -22.347 1.00 0.00 C ATOM 976 C GLY A 69 -0.424 10.096 -21.292 1.00 0.00 C ATOM 977 O GLY A 69 -0.806 10.448 -20.177 1.00 0.00 O ATOM 0 H GLY A 69 -0.464 12.595 -20.860 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -0.763 10.943 -23.228 1.00 0.00 H new ATOM 0 HA3 GLY A 69 0.888 11.092 -22.658 1.00 0.00 H new TER 981 GLY A 69 HETATM 982 ZN ZN A 201 7.687 -5.767 -0.633 1.00 0.00 ZN HETATM 983 ZN ZN A 401 -1.168 7.964 -5.602 1.00 0.00 ZN